N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide

C22H25ClN4O3S — CID 71104801

IUPACN-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)COCC2)C1=CC2C=C(Cl)C=CC2N1
InChIInChI=1S/C22H25ClN4O3S/c23-13-5-6-14-12(9-13)10-18(24-14)20(28)25-15-3-1-2-4-16(15)26-21(29)22-27-17-7-8-30-11-19(17)31-22/h5-6,9-10,12,14-16,24H,1-4,7-8,11H2,(H,25,28)(H,26,29)/t12?,14?,15-,16+/m0/s1
InChIKeyJZFUJQZBFCHHJY-DISOXQEGSA-N
MW460.99 g/mol
LogP2.54
Rot. Bonds4

About N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide

N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide (PubChem CID 71104801) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide
PubChem CID71104801
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC NameN-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)COCC2)C1=CC2C=C(Cl)C=CC2N1
InChIInChI=1S/C22H25ClN4O3S/c23-13-5-6-14-12(9-13)10-18(24-14)20(28)25-15-3-1-2-4-16(15)26-21(29)22-27-17-7-8-30-11-19(17)31-22/h5-6,9-10,12,14-16,24H,1-4,7-8,11H2,(H,25,28)(H,26,29)/t12?,14?,15-,16+/m0/s1
InChIKeyJZFUJQZBFCHHJY-DISOXQEGSA-N
XLogP2.54
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide (CID 71104801) is N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide is O=C(N[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)COCC2)C1=CC2C=C(Cl)C=CC2N1.
What is the InChIKey of N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
The InChIKey is JZFUJQZBFCHHJY-DISOXQEGSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c23-13-5-6-14-12(9-13)10-18(24-14)20(28)25-15-3-1-2-4-16(15)26-21(29)22-27-17-7-8-30-11-19(17)31-22/h5-6,9-10,12,14-16,24H,1-4,7-8,11H2,(H,25,28)(H,26,29)/t12?,14?,15-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide?
N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(5-chloro-3a,7a-dihydro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71104801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).