3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

C29H27F3N6O2S — CID 137332069

IUPAC3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1)c1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)
InChIKeyBBTDRPBKISKELY-UHFFFAOYSA-N
MW580.64 g/mol
LogP5.38
Rot. Bonds7

About 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide

3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 137332069) has the molecular formula C29H27F3N6O2S and a molecular weight of 580.64 g/mol. Its IUPAC name is 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
PubChem CID137332069
Molecular FormulaC29H27F3N6O2S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1)c1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1
InChIInChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39)
InChIKeyBBTDRPBKISKELY-UHFFFAOYSA-N
XLogP5.38
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.64
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}-N-{4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
CID 51359962
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 49839584
N-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 49838747
2-(cyclohexanecarboxamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274768
2-[2-(4-methylpiperazin-1-yl)ethylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 44453816
CID 49838489
CID 49838489
N-[3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]phenyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 49838621
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 49838870
N-[5-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 49838989
3-(2-acetamido-[1,3]thiazolo[5,4-b]pyridin-5-yl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 49839465
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 49839582
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 49839583

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide (CID 137332069) is 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(CN2CCNCC2)c(C(F)(F)F)c1)c1cccc(-c2ccc3nc(NC(=O)C4CC4)sc3n2)c1.
What is the InChIKey of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BBTDRPBKISKELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2S/c30-29(31,32)22-15-21(7-6-20(22)16-38-12-10-33-11-13-38)34-26(40)19-3-1-2-18(14-19)23-8-9-24-27(35-23)41-28(36-24)37-25(39)17-4-5-17/h1-3,6-9,14-15,17,33H,4-5,10-13,16H2,(H,34,40)(H,36,37,39).
What are the key properties of 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide?
3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 580.64 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 137332069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).