trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C19H23N3OS — CID 97098157

IUPACtrans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCCC[C@@H]1CCc2nc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)sc2C1
InChIInChI=1S/C19H23N3OS/c1-2-4-12-6-7-16-17(9-12)24-19(21-16)22-18(23)15-10-14(15)13-5-3-8-20-11-13/h3,5,8,11-12,14-15H,2,4,6-7,9-10H2,1H3,(H,21,22,23)/t12-,14-,15+/m1/s1
InChIKeyUJUNZKSXDGBDCI-YUELXQCFSA-N
MW341.48 g/mol
LogP4.19
Rot. Bonds5

About trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 97098157) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID97098157
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Nametrans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCCC[C@@H]1CCc2nc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)sc2C1
InChIInChI=1S/C19H23N3OS/c1-2-4-12-6-7-16-17(9-12)24-19(21-16)22-18(23)15-10-14(15)13-5-3-8-20-11-13/h3,5,8,11-12,14-15H,2,4,6-7,9-10H2,1H3,(H,21,22,23)/t12-,14-,15+/m1/s1
InChIKeyUJUNZKSXDGBDCI-YUELXQCFSA-N
XLogP4.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 52817572
(2S,4S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 120629236
N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119311177
2-(methoxymethyl)-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 60610265
N-methyl-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 62941430
2-[methyl(methylsulfonyl)amino]-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 60610311
(2R,3S)-2-methyl-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)morpholine-3-carboxamide
CID 120929484
cis-(1S,2R)-2-methyl-N-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 100850122
3-acetamido-N-(6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 51101621
3-[[(S)-methylsulfinyl]methyl]-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 97027434
1-[(1S,2S)-2-pyridin-3-ylcyclopropyl]propan-1-one
CID 138715755
(3S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]morpholine-3-carboxamide
CID 99699028

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 97098157) is trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is CCC[C@@H]1CCc2nc(NC(=O)[C@H]3C[C@@H]3c3cccnc3)sc2C1.
What is the InChIKey of trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is UJUNZKSXDGBDCI-YUELXQCFSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-2-4-12-6-7-16-17(9-12)24-19(21-16)22-18(23)15-10-14(15)13-5-3-8-20-11-13/h3,5,8,11-12,14-15H,2,4,6-7,9-10H2,1H3,(H,21,22,23)/t12-,14-,15+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(6R)-6-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 97098157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).