N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

C22H31N7O4S2 — CID 20754631

IUPACN-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)s1
InChIInChI=1S/C22H31N7O4S2/c1-15-21(34-22(25-15)26-16(2)30)35(32,33)29-11-9-28(10-12-29)20(31)18-4-7-27(8-5-18)14-17-3-6-24-19(23)13-17/h3,6,13,18H,4-5,7-12,14H2,1-2H3,(H2,23,24)(H,25,26,30)
InChIKeyNOFSDHXIZNTETI-UHFFFAOYSA-N
MW521.67 g/mol
LogP1.13
Rot. Bonds6

About N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 20754631) has the molecular formula C22H31N7O4S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID20754631
Molecular FormulaC22H31N7O4S2
Molecular Weight521.67 g/mol
Exact Mass521.19
IUPAC NameN-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)s1
InChIInChI=1S/C22H31N7O4S2/c1-15-21(34-22(25-15)26-16(2)30)35(32,33)29-11-9-28(10-12-29)20(31)18-4-7-27(8-5-18)14-17-3-6-24-19(23)13-17/h3,6,13,18H,4-5,7-12,14H2,1-2H3,(H2,23,24)(H,25,26,30)
InChIKeyNOFSDHXIZNTETI-UHFFFAOYSA-N
XLogP1.13
TPSA141.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.67
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide (CID 20754631) is N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)s1.
What is the InChIKey of N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is NOFSDHXIZNTETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O4S2/c1-15-21(34-22(25-15)26-16(2)30)35(32,33)29-11-9-28(10-12-29)20(31)18-4-7-27(8-5-18)14-17-3-6-24-19(23)13-17/h3,6,13,18H,4-5,7-12,14H2,1-2H3,(H2,23,24)(H,25,26,30).
What are the key properties of N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 521.67 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 20754631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).