N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide

C20H21ClN4OS — CID 45268204

IUPACN-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(Cl)nc3)CC2)sc2ccccc12
InChIInChI=1S/C20H21ClN4OS/c1-14-16-4-2-3-5-17(16)27-18(14)13-24-8-10-25(11-9-24)20(26)23-15-6-7-19(21)22-12-15/h2-7,12H,8-11,13H2,1H3,(H,23,26)
InChIKeyBXTBIXFOCPSARH-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.61
Rot. Bonds3

About N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide

N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 45268204) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
PubChem CID45268204
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(Cl)nc3)CC2)sc2ccccc12
InChIInChI=1S/C20H21ClN4OS/c1-14-16-4-2-3-5-17(16)27-18(14)13-24-8-10-25(11-9-24)20(26)23-15-6-7-19(21)22-12-15/h2-7,12H,8-11,13H2,1H3,(H,23,26)
InChIKeyBXTBIXFOCPSARH-UHFFFAOYSA-N
XLogP4.61
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 18450541
CID 18450541
CID 22462541
CID 22462541
CID 155436767
CID 155436767
CID 59636222
CID 59636222
CID 66576648
CID 66576648
CID 121268901
CID 121268901
CID 130201101
CID 130201101
CID 45269058
CID 45269058
CID 45269100
CID 45269100
CID 155534855
CID 155534855
CID 155563505
CID 155563505
CID 154636969
CID 154636969

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide (CID 45268204) is N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)Nc3ccc(Cl)nc3)CC2)sc2ccccc12.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is BXTBIXFOCPSARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-14-16-4-2-3-5-17(16)27-18(14)13-24-8-10-25(11-9-24)20(26)23-15-6-7-19(21)22-12-15/h2-7,12H,8-11,13H2,1H3,(H,23,26).
What are the key properties of N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide?
N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 45268204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).