N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide

C21H21N3O2S — CID 164875095

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(C3CCNC3)sc2c1
InChIInChI=1S/C21H21N3O2S/c25-20(23-16-8-10-26-18-4-2-1-3-15(16)18)13-5-6-17-19(11-13)27-21(24-17)14-7-9-22-12-14/h1-6,11,14,16,22H,7-10,12H2,(H,23,25)/t14?,16-/m0/s1
InChIKeyAPDGWYCMVJPMQT-WMCAAGNKSA-N
MW379.49 g/mol
LogP3.63
Rot. Bonds3

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 164875095) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide
PubChem CID164875095
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide
SMILESO=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(C3CCNC3)sc2c1
InChIInChI=1S/C21H21N3O2S/c25-20(23-16-8-10-26-18-4-2-1-3-15(16)18)13-5-6-17-19(11-13)27-21(24-17)14-7-9-22-12-14/h1-6,11,14,16,22H,7-10,12H2,(H,23,25)/t14?,16-/m0/s1
InChIKeyAPDGWYCMVJPMQT-WMCAAGNKSA-N
XLogP3.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164875010
N-(3,4-dihydro-2H-chromen-4-yl)-2-piperazin-1-yl-1,3-benzothiazole-6-carboxamide
CID 171466726
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyridin-4-yl-1,3-benzothiazole-6-carboxamide
CID 164874875
N-(3,4-dihydro-2H-chromen-4-yl)-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 174201478
N-(3,4-dihydro-2H-chromen-4-yl)-2-(1-methylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
CID 174199219
2-(4-tert-butylpiperazin-1-yl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874834
2-(6-cyclopropyl-3-pyridinyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1,3-benzothiazole-6-carboxamide
CID 164874924
N-(3,3-difluorocyclobutyl)-2-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 164875123
N-(3,4-dihydro-2H-chromen-4-yl)-3,4-dihydroxybenzamide
CID 103955438
N-cyclopentyl-2-(3-hydroxypiperidin-4-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 164875212
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
4-amino-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 43709544

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide (CID 164875095) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide is O=C(N[C@H]1CCOc2ccccc21)c1ccc2nc(C3CCNC3)sc2c1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is APDGWYCMVJPMQT-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H21N3O2S/c25-20(23-16-8-10-26-18-4-2-1-3-15(16)18)13-5-6-17-19(11-13)27-21(24-17)14-7-9-22-12-14/h1-6,11,14,16,22H,7-10,12H2,(H,23,25)/t14?,16-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-pyrrolidin-3-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164875095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).