(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C18H26N2O2S — CID 124813328

IUPAC(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCc1ccc(CN2CC[C@@H]3O[C@H](C(=O)NCC4CC4)CC[C@@H]32)s1
InChIInChI=1S/C18H26N2O2S/c1-12-2-5-14(23-12)11-20-9-8-16-15(20)6-7-17(22-16)18(21)19-10-13-3-4-13/h2,5,13,15-17H,3-4,6-11H2,1H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyHTVWKYYGTNAPSX-ULQDDVLXSA-N
MW334.49 g/mol
LogP2.70
Rot. Bonds5

About (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 124813328) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID124813328
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESCc1ccc(CN2CC[C@@H]3O[C@H](C(=O)NCC4CC4)CC[C@@H]32)s1
InChIInChI=1S/C18H26N2O2S/c1-12-2-5-14(23-12)11-20-9-8-16-15(20)6-7-17(22-16)18(21)19-10-13-3-4-13/h2,5,13,15-17H,3-4,6-11H2,1H3,(H,19,21)/t15-,16-,17-/m0/s1
InChIKeyHTVWKYYGTNAPSX-ULQDDVLXSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

(3aR,5R,7aR)-N-(furan-2-ylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380252
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-[(5-methylfuran-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380027
(3aR,5R,7aR)-N-methyl-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155829670
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461693
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(furan-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97461407
(3aR,5R,7aR)-N-(cyclopropylmethyl)-1-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155841576
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(5-methylthiophen-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97380947
(3aR,5S,7aR)-N-methyl-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380072
(3aR,5R,7aR)-1-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97387916
(4S)-N-(cyclopropylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 97375300
(2S,3aR,6aR)-N-(oxan-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide
CID 97378341
(3aR,5S,7aR)-1-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97380090

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 124813328) is (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is Cc1ccc(CN2CC[C@@H]3O[C@H](C(=O)NCC4CC4)CC[C@@H]32)s1.
What is the InChIKey of (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is HTVWKYYGTNAPSX-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-12-2-5-14(23-12)11-20-9-8-16-15(20)6-7-17(22-16)18(21)19-10-13-3-4-13/h2,5,13,15-17H,3-4,6-11H2,1H3,(H,19,21)/t15-,16-,17-/m0/s1.
What are the key properties of (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-N-(cyclopropylmethyl)-1-[(5-methylthiophen-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 124813328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).