5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

C18H22ClN5O3S2 — CID 86608843

IUPAC5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCO[C@H]1CN(CC(=O)Nc2nc3c(s2)CCCN3)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H22ClN5O3S2/c1-27-11-8-24(7-10(11)21-17(26)13-4-5-14(19)28-13)9-15(25)22-18-23-16-12(29-18)3-2-6-20-16/h4-5,10-11,20H,2-3,6-9H2,1H3,(H,21,26)(H,22,23,25)/t10-,11-/m0/s1
InChIKeyZXNPFMNVHSRGMR-QWRGUYRKSA-N
MW455.99 g/mol
LogP2.28
Rot. Bonds6

About 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 86608843) has the molecular formula C18H22ClN5O3S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID86608843
Molecular FormulaC18H22ClN5O3S2
Molecular Weight455.99 g/mol
Exact Mass455.09
IUPAC Name5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCO[C@H]1CN(CC(=O)Nc2nc3c(s2)CCCN3)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C18H22ClN5O3S2/c1-27-11-8-24(7-10(11)21-17(26)13-4-5-14(19)28-13)9-15(25)22-18-23-16-12(29-18)3-2-6-20-16/h4-5,10-11,20H,2-3,6-9H2,1H3,(H,21,26)(H,22,23,25)/t10-,11-/m0/s1
InChIKeyZXNPFMNVHSRGMR-QWRGUYRKSA-N
XLogP2.28
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide (CID 86608843) is 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is CO[C@H]1CN(CC(=O)Nc2nc3c(s2)CCCN3)C[C@@H]1NC(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is ZXNPFMNVHSRGMR-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H22ClN5O3S2/c1-27-11-8-24(7-10(11)21-17(26)13-4-5-14(19)28-13)9-15(25)22-18-23-16-12(29-18)3-2-6-20-16/h4-5,10-11,20H,2-3,6-9H2,1H3,(H,21,26)(H,22,23,25)/t10-,11-/m0/s1.
What are the key properties of 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4S)-4-methoxy-1-[2-oxo-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]pyridin-2-ylamino)ethyl]pyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 86608843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).