N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide

C27H41Cl2N5OS — CID 67220007

IUPACN-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CCN(C4CCSCC4)CC3)C2)CC1
InChIInChI=1S/C27H41Cl2N5OS/c28-25-4-3-22(18-26(25)29)30-27(35)33-14-12-31(13-15-33)19-21-2-1-9-34(20-21)23-5-10-32(11-6-23)24-7-16-36-17-8-24/h3-4,18,21,23-24H,1-2,5-17,19-20H2,(H,30,35)/t21-/m0/s1
InChIKeyCLLJYEINJNZVJL-NRFANRHFSA-N
MW554.63 g/mol
LogP5.21
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide

N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 67220007) has the molecular formula C27H41Cl2N5OS and a molecular weight of 554.63 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID67220007
Molecular FormulaC27H41Cl2N5OS
Molecular Weight554.63 g/mol
Exact Mass553.24
IUPAC NameN-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CCN(C4CCSCC4)CC3)C2)CC1
InChIInChI=1S/C27H41Cl2N5OS/c28-25-4-3-22(18-26(25)29)30-27(35)33-14-12-31(13-15-33)19-21-2-1-9-34(20-21)23-5-10-32(11-6-23)24-7-16-36-17-8-24/h3-4,18,21,23-24H,1-2,5-17,19-20H2,(H,30,35)/t21-/m0/s1
InChIKeyCLLJYEINJNZVJL-NRFANRHFSA-N
XLogP5.21
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11598084
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CID 11648376
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CID 143249756
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CID 1249136
4-[[(3R)-3-[[4-[(4-chloro-3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]benzoic acid
CID 143249689
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CID 40973267
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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide (CID 67220007) is N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CCN(C4CCSCC4)CC3)C2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is CLLJYEINJNZVJL-NRFANRHFSA-N. The full InChI is InChI=1S/C27H41Cl2N5OS/c28-25-4-3-22(18-26(25)29)30-27(35)33-14-12-31(13-15-33)19-21-2-1-9-34(20-21)23-5-10-32(11-6-23)24-7-16-36-17-8-24/h3-4,18,21,23-24H,1-2,5-17,19-20H2,(H,30,35)/t21-/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide?
N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 554.63 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[[(3S)-1-[1-(thian-4-yl)piperidin-4-yl]piperidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 67220007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).