[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone

C32H33N5O2S — CID 91027080

IUPAC[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1c(Nc2ccc(CCNc3nc4ccccc4s3)cc2)nc(CC2CCCCC2)c1O
InChIInChI=1S/C32H33N5O2S/c38-29(24-11-5-2-6-12-24)37-30(39)27(21-23-9-3-1-4-10-23)35-31(37)34-25-17-15-22(16-18-25)19-20-33-32-36-26-13-7-8-14-28(26)40-32/h2,5-8,11-18,23,39H,1,3-4,9-10,19-21H2,(H,33,36)(H,34,35)
InChIKeySPOVYLBYAGVFLC-UHFFFAOYSA-N
MW551.72 g/mol
LogP7.41
Rot. Bonds9

About [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone

[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone (PubChem CID 91027080) has the molecular formula C32H33N5O2S and a molecular weight of 551.72 g/mol. Its IUPAC name is [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone
PubChem CID91027080
Molecular FormulaC32H33N5O2S
Molecular Weight551.72 g/mol
Exact Mass551.24
IUPAC Name[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)n1c(Nc2ccc(CCNc3nc4ccccc4s3)cc2)nc(CC2CCCCC2)c1O
InChIInChI=1S/C32H33N5O2S/c38-29(24-11-5-2-6-12-24)37-30(39)27(21-23-9-3-1-4-10-23)35-31(37)34-25-17-15-22(16-18-25)19-20-33-32-36-26-13-7-8-14-28(26)40-32/h2,5-8,11-18,23,39H,1,3-4,9-10,19-21H2,(H,33,36)(H,34,35)
InChIKeySPOVYLBYAGVFLC-UHFFFAOYSA-N
XLogP7.41
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone?
The IUPAC name of [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone (CID 91027080) is [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone.
What is the SMILES notation for [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone?
The canonical SMILES for [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone is O=C(c1ccccc1)n1c(Nc2ccc(CCNc3nc4ccccc4s3)cc2)nc(CC2CCCCC2)c1O.
What is the InChIKey of [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone?
The InChIKey is SPOVYLBYAGVFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2S/c38-29(24-11-5-2-6-12-24)37-30(39)27(21-23-9-3-1-4-10-23)35-31(37)34-25-17-15-22(16-18-25)19-20-33-32-36-26-13-7-8-14-28(26)40-32/h2,5-8,11-18,23,39H,1,3-4,9-10,19-21H2,(H,33,36)(H,34,35).
What are the key properties of [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone?
[2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone has a molecular weight of 551.72 g/mol, XLogP of 7.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(1,3-benzothiazol-2-ylamino)ethyl]anilino]-4-(cyclohexylmethyl)-5-hydroxyimidazol-1-yl]-phenylmethanone is sourced from PubChem (CID 91027080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).