(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C16H25N3O3S — CID 94821535

IUPAC(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)NCC(=O)NC1CCCCC1)CS2
InChIInChI=1S/C16H25N3O3S/c1-16-8-7-14(21)19(16)12(10-23-16)15(22)17-9-13(20)18-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,17,22)(H,18,20)/t12-,16-/m1/s1
InChIKeyMXUIWRVADWHXAB-MLGOLLRUSA-N
MW339.46 g/mol
LogP1.01
Rot. Bonds4

About (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 94821535) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound Name(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID94821535
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESC[C@@]12CCC(=O)N1[C@@H](C(=O)NCC(=O)NC1CCCCC1)CS2
InChIInChI=1S/C16H25N3O3S/c1-16-8-7-14(21)19(16)12(10-23-16)15(22)17-9-13(20)18-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,17,22)(H,18,20)/t12-,16-/m1/s1
InChIKeyMXUIWRVADWHXAB-MLGOLLRUSA-N
XLogP1.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42892801
(3S,7aS)-N-cyclopentyl-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95249508
N-(cyclobutylmethyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71896465
N-(2-bromoprop-2-enyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 115594429
(3R,7aS)-7a-methyl-5-oxo-N-propyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94330442
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822680
N-(2,2-difluoro-3-hydroxypropyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 104858111
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 115362376
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3R,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822759
N-[(1-ethylcyclobutyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 71923036
(3S,7aR)-7a-methyl-5-oxo-N-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 94334881
N-[2-(ethylamino)ethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 119505907

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 94821535) is (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is C[C@@]12CCC(=O)N1[C@@H](C(=O)NCC(=O)NC1CCCCC1)CS2.
What is the InChIKey of (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is MXUIWRVADWHXAB-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16-8-7-14(21)19(16)12(10-23-16)15(22)17-9-13(20)18-11-5-3-2-4-6-11/h11-12H,2-10H2,1H3,(H,17,22)(H,18,20)/t12-,16-/m1/s1.
What are the key properties of (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
(3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-N-[2-(cyclohexylamino)-2-oxoethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 94821535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).