4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide

C27H34ClN5O2S — CID 10279949

IUPAC4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C27H34ClN5O2S/c1-18(2)31-10-8-19(9-11-31)22-17-21(5-7-24(22)35-3)29-26(34)32-12-14-33(15-13-32)27-30-23-6-4-20(28)16-25(23)36-27/h4-7,16-19H,8-15H2,1-3H3,(H,29,34)
InChIKeyKQYPXJJJMFTMQG-UHFFFAOYSA-N
MW528.12 g/mol
LogP5.90
Rot. Bonds5

About 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide

4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide (PubChem CID 10279949) has the molecular formula C27H34ClN5O2S and a molecular weight of 528.12 g/mol. Its IUPAC name is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
PubChem CID10279949
Molecular FormulaC27H34ClN5O2S
Molecular Weight528.12 g/mol
Exact Mass527.21
IUPAC Name4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1C1CCN(C(C)C)CC1
InChIInChI=1S/C27H34ClN5O2S/c1-18(2)31-10-8-19(9-11-31)22-17-21(5-7-24(22)35-3)29-26(34)32-12-14-33(15-13-32)27-30-23-6-4-20(28)16-25(23)36-27/h4-7,16-19H,8-15H2,1-3H3,(H,29,34)
InChIKeyKQYPXJJJMFTMQG-UHFFFAOYSA-N
XLogP5.90
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.12
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dimethoxyphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10163775
4-(3-methoxyphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10298652
4-(2,4-dimethylphenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide
CID 10226759
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 7539074
4-(4-chlorophenyl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]benzamide
CID 10457091
N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]-4-[2-methyl-3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10229692
1-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 108743134
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539068
N-(3-chloro-4-methoxyphenyl)-1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611359
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 44917313
N-(4-chloro-3-methoxyphenyl)-4-propan-2-ylpiperazine-1-carboxamide
CID 122148707
[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-cyclopentylmethanone
CID 43982262

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide (CID 10279949) is 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1C1CCN(C(C)C)CC1.
What is the InChIKey of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
The InChIKey is KQYPXJJJMFTMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O2S/c1-18(2)31-10-8-19(9-11-31)22-17-21(5-7-24(22)35-3)29-26(34)32-12-14-33(15-13-32)27-30-23-6-4-20(28)16-25(23)36-27/h4-7,16-19H,8-15H2,1-3H3,(H,29,34).
What are the key properties of 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide?
4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide has a molecular weight of 528.12 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-1,3-benzothiazol-2-yl)-N-[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 10279949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).