(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

C17H19NOS2 — CID 98872731

IUPAC(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC(c1cccs1)c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H19NOS2/c19-17(13-10-11-5-6-12(13)9-11)18-16(14-3-1-7-20-14)15-4-2-8-21-15/h1-4,7-8,11-13,16H,5-6,9-10H2,(H,18,19)/t11-,12-,13+/m0/s1
InChIKeyQPHNPAQOHAOOFV-RWMBFGLXSA-N
MW317.48 g/mol
LogP4.45
Rot. Bonds4

About (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98872731) has the molecular formula C17H19NOS2 and a molecular weight of 317.48 g/mol. Its IUPAC name is (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98872731
Molecular FormulaC17H19NOS2
Molecular Weight317.48 g/mol
Exact Mass317.09
IUPAC Name(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NC(c1cccs1)c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H19NOS2/c19-17(13-10-11-5-6-12(13)9-11)18-16(14-3-1-7-20-14)15-4-2-8-21-15/h1-4,7-8,11-13,16H,5-6,9-10H2,(H,18,19)/t11-,12-,13+/m0/s1
InChIKeyQPHNPAQOHAOOFV-RWMBFGLXSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,4S)-N-[(Z)-thiophen-2-ylmethylideneamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 5414581
N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3272708
2-(2-bicyclo[2.2.1]heptanylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285581
N-[cyclopropyl(phenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51296083
N-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dithiophen-2-ylmethanamine
CID 63689796
(2S,4S)-N-(dithiophen-2-ylmethyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120634916
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-methylcyclopropane-1-carboxamide
CID 17404206
4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
CID 62502913
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]thiophene-2-carboxamide
CID 129376616
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262533
(1R,2R,4R)-N-(4-methyl-1,3-thiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98277438
N-[1-(1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 43034290

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 98872731) is (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(NC(c1cccs1)c1cccs1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is QPHNPAQOHAOOFV-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H19NOS2/c19-17(13-10-11-5-6-12(13)9-11)18-16(14-3-1-7-20-14)15-4-2-8-21-15/h1-4,7-8,11-13,16H,5-6,9-10H2,(H,18,19)/t11-,12-,13+/m0/s1.
What are the key properties of (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 317.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98872731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).