N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide

C24H28ClN5O4S — CID 121266553

IUPACN-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(O)(O)[C@@H]2CCO3)nc2ccc(Cl)cn12
InChIInChI=1S/C24H28ClN5O4S/c1-13-20(28-19-8-5-14(25)12-30(13)19)21(31)27-15-6-7-17-16(11-15)24(4)18(9-10-34-17)35(32,33)23(2,3)22(26)29-24/h5-8,11-12,18,32-33H,9-10H2,1-4H3,(H2,26,29)(H,27,31)/t18-,24-/m1/s1
InChIKeyCWABPJLADLLXEA-HOYKHHGWSA-N
MW518.04 g/mol
LogP4.81
Rot. Bonds2

About N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide

N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 121266553) has the molecular formula C24H28ClN5O4S and a molecular weight of 518.04 g/mol. Its IUPAC name is N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
PubChem CID121266553
Molecular FormulaC24H28ClN5O4S
Molecular Weight518.04 g/mol
Exact Mass517.16
IUPAC NameN-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(O)(O)[C@@H]2CCO3)nc2ccc(Cl)cn12
InChIInChI=1S/C24H28ClN5O4S/c1-13-20(28-19-8-5-14(25)12-30(13)19)21(31)27-15-6-7-17-16(11-15)24(4)18(9-10-34-17)35(32,33)23(2,3)22(26)29-24/h5-8,11-12,18,32-33H,9-10H2,1-4H3,(H2,26,29)(H,27,31)/t18-,24-/m1/s1
InChIKeyCWABPJLADLLXEA-HOYKHHGWSA-N
XLogP4.81
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266556
N-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 121264053
N-[(11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 130384112
N-[(4aS,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]pyridine-2-carboxamide
CID 121264054
N-[(4aR,6S,11bR)-2-amino-3,3,6,11b-tetramethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
CID 77107285
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl)-4-chloro-1-methylpyrazole-3-carboxamide
CID 123705785
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,11b-dimethyl-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-5-cyanopyridine-2-carboxamide
CID 130365603
3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90301298
N-[(4aR,6S,11bR)-2-amino-4,4-dihydroxy-3,3,6,11b-tetramethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 121266537
N-[3-[(1R,5R)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 126583823
N-[3-[(5R,6S)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-4-fluorophenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 126572943
N-(5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl)-5-methoxy-3-methylpyridine-2-carboxamide
CID 123485390

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide (CID 121266553) is N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide is Cc1c(C(=O)Nc2ccc3c(c2)[C@@]2(C)N=C(N)C(C)(C)S(O)(O)[C@@H]2CCO3)nc2ccc(Cl)cn12.
What is the InChIKey of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is CWABPJLADLLXEA-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H28ClN5O4S/c1-13-20(28-19-8-5-14(25)12-30(13)19)21(31)27-15-6-7-17-16(11-15)24(4)18(9-10-34-17)35(32,33)23(2,3)22(26)29-24/h5-8,11-12,18,32-33H,9-10H2,1-4H3,(H2,26,29)(H,27,31)/t18-,24-/m1/s1.
What are the key properties of N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide?
N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 518.04 g/mol, XLogP of 4.81, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-6-chloro-3-methylimidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 121266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).