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

C22H25ClN4O4S — CID 90308598

IUPACN-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2
InChIInChI=1S/C22H25ClN4O4S/c1-12-9-13(23)11-25-18(12)19(28)26-14-5-6-16-15(10-14)22(4)17(7-8-31-16)32(29,30)21(2,3)20(24)27-22/h5-6,9-11,17H,7-8H2,1-4H3,(H2,24,27)(H,26,28)/t17-,22-/m1/s1
InChIKeyGPTXVAMKJRVWAD-VGOFRKELSA-N
MW476.99 g/mol
LogP3.23
Rot. Bonds2

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

N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide (PubChem CID 90308598) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
PubChem CID90308598
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC NameN-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide
SMILESCc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2
InChIInChI=1S/C22H25ClN4O4S/c1-12-9-13(23)11-25-18(12)19(28)26-14-5-6-16-15(10-14)22(4)17(7-8-31-16)32(29,30)21(2,3)20(24)27-22/h5-6,9-11,17H,7-8H2,1-4H3,(H2,24,27)(H,26,28)/t17-,22-/m1/s1
InChIKeyGPTXVAMKJRVWAD-VGOFRKELSA-N
XLogP3.23
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10238743, Example 5
CID 121264059
US10238743, Example 16
CID 121264098
N-[(4R)-5'-amino-6',6'-dimethyl-1',1'-dioxospiro[2,3-dihydrochromene-4,3'-2H-1,4-thiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 117960375
N-[(4R)-3'-amino-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-6-yl]-5-cyanopyridine-2-carboxamide
CID 122535397
N-[2-amino-3'-(3,6-dihydro-2H-pyran-4-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 78104985
N-[2-amino-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluorospiro[5,6-dihydro-1,3-thiazine-4,5'-chromeno[2,3-c]pyridine]-7'-yl]-5-chloropyridine-2-carboxamide
CID 78105228
N-[3-[2-amino-4-(4-methoxyphenyl)-5H-1,3-thiazol-4-yl]phenyl]-3,5-dichloropyridine-2-carboxamide
CID 53242151
N-(4'-Amino-5'-methylspiro[chroman-4,2'-imidazole]-6-yl)-5-chloropicolinamide
CID 57385111
N-(4'-Amino-5'-methylspiro[chroman-4,2'-imidazole]-6-yl)-3,5-dichloropicolinamide
CID 57385115
N-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 57626952
US9580396, Example 2e
CID 76287339
US9580396, Example 2o
CID 76287628

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide (CID 90308598) is N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide is Cc1cc(Cl)cnc1C(=O)Nc1ccc2c(c1)[C@@]1(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]1CCO2.
What is the InChIKey of N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide?
The InChIKey is GPTXVAMKJRVWAD-VGOFRKELSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-12-9-13(23)11-25-18(12)19(28)26-14-5-6-16-15(10-14)22(4)17(7-8-31-16)32(29,30)21(2,3)20(24)27-22/h5-6,9-11,17H,7-8H2,1-4H3,(H2,24,27)(H,26,28)/t17-,22-/m1/s1.
What are the key properties of N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide?
N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide has a molecular weight of 476.99 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,11bR)-2-amino-3,3,11b-trimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-chloro-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 90308598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).