N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide

C22H27ClN10O3S — CID 69011889

IUPACN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide
SMILESCN1CC=C2NC(C(=O)N[C@@H]3C[C@@H](n4cnnn4)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)SC2C1
InChIInChI=1S/C22H27ClN10O3S/c1-32-7-6-15-17(10-32)37-22(28-15)21(36)27-16-8-13(33-11-25-30-31-33)3-4-14(16)26-19(34)20(35)29-18-5-2-12(23)9-24-18/h2,5-6,9,11,13-14,16-17,22,28H,3-4,7-8,10H2,1H3,(H,26,34)(H,27,36)(H,24,29,35)/t13-,14-,16+,17?,22?/m0/s1
InChIKeyVEMRIVWQZGGEQM-XMODEEKLSA-N
MW547.05 g/mol
LogP-0.08
Rot. Bonds5

About N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide (PubChem CID 69011889) has the molecular formula C22H27ClN10O3S and a molecular weight of 547.05 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide
PubChem CID69011889
Molecular FormulaC22H27ClN10O3S
Molecular Weight547.05 g/mol
Exact Mass546.17
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide
SMILESCN1CC=C2NC(C(=O)N[C@@H]3C[C@@H](n4cnnn4)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)SC2C1
InChIInChI=1S/C22H27ClN10O3S/c1-32-7-6-15-17(10-32)37-22(28-15)21(36)27-16-8-13(33-11-25-30-31-33)3-4-14(16)26-19(34)20(35)29-18-5-2-12(23)9-24-18/h2,5-6,9,11,13-14,16-17,22,28H,3-4,7-8,10H2,1H3,(H,26,34)(H,27,36)(H,24,29,35)/t13-,14-,16+,17?,22?/m0/s1
InChIKeyVEMRIVWQZGGEQM-XMODEEKLSA-N
XLogP-0.08
TPSA159.06 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.05
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide (CID 69011889) is N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide is CN1CC=C2NC(C(=O)N[C@@H]3C[C@@H](n4cnnn4)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)SC2C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide?
The InChIKey is VEMRIVWQZGGEQM-XMODEEKLSA-N. The full InChI is InChI=1S/C22H27ClN10O3S/c1-32-7-6-15-17(10-32)37-22(28-15)21(36)27-16-8-13(33-11-25-30-31-33)3-4-14(16)26-19(34)20(35)29-18-5-2-12(23)9-24-18/h2,5-6,9,11,13-14,16-17,22,28H,3-4,7-8,10H2,1H3,(H,26,34)(H,27,36)(H,24,29,35)/t13-,14-,16+,17?,22?/m0/s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide has a molecular weight of 547.05 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(1S,2R,4S)-2-[(5-methyl-2,3a,4,6-tetrahydro-1H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-4-(tetrazol-1-yl)cyclohexyl]oxamide is sourced from PubChem (CID 69011889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).