N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide

C23H28ClN7O3S — CID 11964555

IUPACN'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide
SMILESC=CCN1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIInChI=1S/C23H28ClN7O3S/c1-3-8-31-10-7-15(26-20(32)21(33)29-19-5-4-14(24)11-25-19)17(12-31)27-22(34)23-28-16-6-9-30(2)13-18(16)35-23/h3-5,11,15,17H,1,6-10,12-13H2,2H3,(H,26,32)(H,27,34)(H,25,29,33)/t15-,17+/m0/s1
InChIKeyKFWVMJUHBOJCHH-DOTOQJQBSA-N
MW518.04 g/mol
LogP1.29
Rot. Bonds6

About N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide

N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide (PubChem CID 11964555) has the molecular formula C23H28ClN7O3S and a molecular weight of 518.04 g/mol. Its IUPAC name is N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide
PubChem CID11964555
Molecular FormulaC23H28ClN7O3S
Molecular Weight518.04 g/mol
Exact Mass517.17
IUPAC NameN'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide
SMILESC=CCN1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIInChI=1S/C23H28ClN7O3S/c1-3-8-31-10-7-15(26-20(32)21(33)29-19-5-4-14(24)11-25-19)17(12-31)27-22(34)23-28-16-6-9-30(2)13-18(16)35-23/h3-5,11,15,17H,1,6-10,12-13H2,2H3,(H,26,32)(H,27,34)(H,25,29,33)/t15-,17+/m0/s1
InChIKeyKFWVMJUHBOJCHH-DOTOQJQBSA-N
XLogP1.29
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide?
The IUPAC name of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide (CID 11964555) is N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide?
The canonical SMILES for N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide is C=CCN1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.
What is the InChIKey of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide?
The InChIKey is KFWVMJUHBOJCHH-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H28ClN7O3S/c1-3-8-31-10-7-15(26-20(32)21(33)29-19-5-4-14(24)11-25-19)17(12-31)27-22(34)23-28-16-6-9-30(2)13-18(16)35-23/h3-5,11,15,17H,1,6-10,12-13H2,2H3,(H,26,32)(H,27,34)(H,25,29,33)/t15-,17+/m0/s1.
What are the key properties of N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide?
N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide has a molecular weight of 518.04 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-pyridinyl)-N-[(3R,4S)-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]-1-prop-2-enylpiperidin-4-yl]oxamide is sourced from PubChem (CID 11964555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).