(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C16H26N4O3S — CID 10066733

IUPAC(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCC[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@H]2SC[C@H](C(N)=O)N2C1=O
InChIInChI=1S/C16H26N4O3S/c1-2-3-6-16(19-14(22)10-5-4-7-18-10)8-12-20(15(16)23)11(9-24-12)13(17)21/h10-12,18H,2-9H2,1H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1
InChIKeyFMAVULZSMQDYBP-XSUJLISDSA-N
MW354.48 g/mol
LogP-0.06
Rot. Bonds6

About (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 10066733) has the molecular formula C16H26N4O3S and a molecular weight of 354.48 g/mol. Its IUPAC name is (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID10066733
Molecular FormulaC16H26N4O3S
Molecular Weight354.48 g/mol
Exact Mass354.17
IUPAC Name(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCCC[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@H]2SC[C@H](C(N)=O)N2C1=O
InChIInChI=1S/C16H26N4O3S/c1-2-3-6-16(19-14(22)10-5-4-7-18-10)8-12-20(15(16)23)11(9-24-12)13(17)21/h10-12,18H,2-9H2,1H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1
InChIKeyFMAVULZSMQDYBP-XSUJLISDSA-N
XLogP-0.06
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 10066733) is (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCCC[C@@]1(NC(=O)[C@@H]2CCCN2)C[C@H]2SC[C@H](C(N)=O)N2C1=O.
What is the InChIKey of (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is FMAVULZSMQDYBP-XSUJLISDSA-N. The full InChI is InChI=1S/C16H26N4O3S/c1-2-3-6-16(19-14(22)10-5-4-7-18-10)8-12-20(15(16)23)11(9-24-12)13(17)21/h10-12,18H,2-9H2,1H3,(H2,17,21)(H,19,22)/t10-,11+,12+,16+/m0/s1.
What are the key properties of (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 354.48 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aR)-6-butyl-5-oxo-6-[[(2S)-pyrrolidine-2-carbonyl]amino]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 10066733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).