4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide

C21H30N4O2S — CID 25052531

IUPAC4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESCCCCc1ccccc1NCC1CCN(C(=O)Nc2nc(CO)cs2)CC1
InChIInChI=1S/C21H30N4O2S/c1-2-3-6-17-7-4-5-8-19(17)22-13-16-9-11-25(12-10-16)21(27)24-20-23-18(14-26)15-28-20/h4-5,7-8,15-16,22,26H,2-3,6,9-14H2,1H3,(H,23,24,27)
InChIKeyKNVQMABIRCLZRP-UHFFFAOYSA-N
MW402.56 g/mol
LogP4.33
Rot. Bonds8

About 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide

4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide (PubChem CID 25052531) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
PubChem CID25052531
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide
SMILESCCCCc1ccccc1NCC1CCN(C(=O)Nc2nc(CO)cs2)CC1
InChIInChI=1S/C21H30N4O2S/c1-2-3-6-17-7-4-5-8-19(17)22-13-16-9-11-25(12-10-16)21(27)24-20-23-18(14-26)15-28-20/h4-5,7-8,15-16,22,26H,2-3,6,9-14H2,1H3,(H,23,24,27)
InChIKeyKNVQMABIRCLZRP-UHFFFAOYSA-N
XLogP4.33
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide (CID 25052531) is 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide is CCCCc1ccccc1NCC1CCN(C(=O)Nc2nc(CO)cs2)CC1.
What is the InChIKey of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is KNVQMABIRCLZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-2-3-6-17-7-4-5-8-19(17)22-13-16-9-11-25(12-10-16)21(27)24-20-23-18(14-26)15-28-20/h4-5,7-8,15-16,22,26H,2-3,6,9-14H2,1H3,(H,23,24,27).
What are the key properties of 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide?
4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 25052531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).