7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide

C22H17N5O2S2 — CID 167101832

IUPAC7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3c(C(=O)NC)ccc4ncsc34)cc2)cs1
InChIInChI=1S/C22H17N5O2S2/c1-3-18-26-17(11-30-18)27-22(29)24-10-13-4-6-14(7-5-13)19-15(21(28)23-2)8-9-16-20(19)31-12-25-16/h1,4-9,11-12H,10H2,2H3,(H,23,28)(H2,24,27,29)
InChIKeyFZSAZWSEIYFBKC-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.08
Rot. Bonds5

About 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide

7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide (PubChem CID 167101832) has the molecular formula C22H17N5O2S2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
PubChem CID167101832
Molecular FormulaC22H17N5O2S2
Molecular Weight447.55 g/mol
Exact Mass447.08
IUPAC Name7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide
SMILESC#Cc1nc(NC(=O)NCc2ccc(-c3c(C(=O)NC)ccc4ncsc34)cc2)cs1
InChIInChI=1S/C22H17N5O2S2/c1-3-18-26-17(11-30-18)27-22(29)24-10-13-4-6-14(7-5-13)19-15(21(28)23-2)8-9-16-20(19)31-12-25-16/h1,4-9,11-12H,10H2,2H3,(H,23,28)(H2,24,27,29)
InChIKeyFZSAZWSEIYFBKC-UHFFFAOYSA-N
XLogP4.08
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethynyl-1,3-thiazol-4-yl)-3-[[4-[2-(2-hydroxyethoxy)-4-oxo-3H-quinazolin-5-yl]phenyl]methyl]urea
CID 167101369
1-[[4-[2-(3,3-difluoroazetidin-1-yl)quinazolin-5-yl]phenyl]methyl]-3-(2-ethynyl-1,3-thiazol-4-yl)urea
CID 167101818
1-(1,3-benzothiazol-7-yl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 11371577
N-[[4-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]methyl]-2-ethynyl-1,3-thiazole-4-carboxamide
CID 174011259
ethyl N-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-N-(4-quinoxalin-5-ylphenyl)carbamate
CID 175603969
2-fluoro-5-[(4-fluorophenyl)methylcarbamoylamino]-N-methylbenzamide
CID 49285412
1-[(4-methylphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 87405083
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
1-(5-cyano-2-pyridinyl)-3-[(4-fluorophenyl)methyl]urea
CID 121004595
N-[[4-(methylcarbamoyl)phenyl]methyl]pyridine-2-carboxamide
CID 47160867
2,3,4-trifluoro-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]benzamide
CID 108738396

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide (CID 167101832) is 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide is C#Cc1nc(NC(=O)NCc2ccc(-c3c(C(=O)NC)ccc4ncsc34)cc2)cs1.
What is the InChIKey of 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
The InChIKey is FZSAZWSEIYFBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2S2/c1-3-18-26-17(11-30-18)27-22(29)24-10-13-4-6-14(7-5-13)19-15(21(28)23-2)8-9-16-20(19)31-12-25-16/h1,4-9,11-12H,10H2,2H3,(H,23,28)(H2,24,27,29).
What are the key properties of 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide?
7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]methyl]phenyl]-N-methyl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 167101832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).