cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C20H21FN4O2S — CID 138504654

IUPACcis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cn(C2CCCCO2)nc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C20H21FN4O2S/c1-11-10-25(17-4-2-3-7-27-17)24-18(11)12-5-6-15-16(8-12)28-20(22-15)23-19(26)13-9-14(13)21/h5-6,8,10,13-14,17H,2-4,7,9H2,1H3,(H,22,23,26)/t13-,14+,17?/m1/s1
InChIKeyDTCJBCWKCYVZQT-LICQEQMYSA-N
MW400.48 g/mol
LogP4.46
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504654) has the molecular formula C20H21FN4O2S and a molecular weight of 400.48 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504654
Molecular FormulaC20H21FN4O2S
Molecular Weight400.48 g/mol
Exact Mass400.14
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cn(C2CCCCO2)nc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C20H21FN4O2S/c1-11-10-25(17-4-2-3-7-27-17)24-18(11)12-5-6-15-16(8-12)28-20(22-15)23-19(26)13-9-14(13)21/h5-6,8,10,13-14,17H,2-4,7,9H2,1H3,(H,22,23,26)/t13-,14+,17?/m1/s1
InChIKeyDTCJBCWKCYVZQT-LICQEQMYSA-N
XLogP4.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(1h-Pyrazol-4-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777717
2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 76309810
N-(6-(2-(3-(pyridin-3-yl)propoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182020
N-(6-(2-(3-Phenylpropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182023
N-(6-(2-(3-Methoxypropoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182024
N-(6-(2-(3-(Pyridin-4-yl)propoxy)pyrimidin-4-yl)benzo[d]thiazol-2-yl)acetamide
CID 25182871
cyclohexyl N-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-methyl-4-pyridinyl]carbamate
CID 134203942
US10669246, Example 95
CID 138504601
US10669246, Example 8
CID 138504608
US10669246, Example 120
CID 138504668
US10669246, Example 73
CID 138504739
US10669246, Example 36
CID 138504774

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504654) is cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1cn(C2CCCCO2)nc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is DTCJBCWKCYVZQT-LICQEQMYSA-N. The full InChI is InChI=1S/C20H21FN4O2S/c1-11-10-25(17-4-2-3-7-27-17)24-18(11)12-5-6-15-16(8-12)28-20(22-15)23-19(26)13-9-14(13)21/h5-6,8,10,13-14,17H,2-4,7,9H2,1H3,(H,22,23,26)/t13-,14+,17?/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-[4-methyl-1-(oxan-2-yl)pyrazol-3-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).