4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C24H25N5O2S2 — CID 136559987

IUPAC4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)CC3(Cc4nc5ccccc5s4)CCCCC3)n2)c[nH]1
InChIInChI=1S/C24H25N5O2S2/c25-22(31)17-10-15(13-26-17)18-14-32-23(28-18)29-20(30)11-24(8-4-1-5-9-24)12-21-27-16-6-2-3-7-19(16)33-21/h2-3,6-7,10,13-14,26H,1,4-5,8-9,11-12H2,(H2,25,31)(H,28,29,30)
InChIKeyYSSLHKYYRZNUIH-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.37
Rot. Bonds7

About 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 136559987) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID136559987
Molecular FormulaC24H25N5O2S2
Molecular Weight479.63 g/mol
Exact Mass479.14
IUPAC Name4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESNC(=O)c1cc(-c2csc(NC(=O)CC3(Cc4nc5ccccc5s4)CCCCC3)n2)c[nH]1
InChIInChI=1S/C24H25N5O2S2/c25-22(31)17-10-15(13-26-17)18-14-32-23(28-18)29-20(30)11-24(8-4-1-5-9-24)12-21-27-16-6-2-3-7-19(16)33-21/h2-3,6-7,10,13-14,26H,1,4-5,8-9,11-12H2,(H2,25,31)(H,28,29,30)
InChIKeyYSSLHKYYRZNUIH-UHFFFAOYSA-N
XLogP5.37
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 136559987) is 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is NC(=O)c1cc(-c2csc(NC(=O)CC3(Cc4nc5ccccc5s4)CCCCC3)n2)c[nH]1.
What is the InChIKey of 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is YSSLHKYYRZNUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c25-22(31)17-10-15(13-26-17)18-14-32-23(28-18)29-20(30)11-24(8-4-1-5-9-24)12-21-27-16-6-2-3-7-19(16)33-21/h2-3,6-7,10,13-14,26H,1,4-5,8-9,11-12H2,(H2,25,31)(H,28,29,30).
What are the key properties of 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[1-(1,3-benzothiazol-2-ylmethyl)cyclohexyl]acetyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 136559987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).