N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide

C24H32Cl2N6O3S — CID 59458129

IUPACN-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide
SMILESCC(=O)NNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1
InChIInChI=1S/C24H32Cl2N6O3S/c1-15-12-20(25)28-22(26)21(15)23(34)27-8-4-16(2)31-9-5-19(6-10-31)32(13-18-7-11-36-14-18)24(35)30-29-17(3)33/h7,11-12,14,16,19H,4-6,8-10,13H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)/t16-/m1/s1
InChIKeyOOKKJDIRMHYVLR-MRXNPFEDSA-N
MW555.53 g/mol
LogP3.99
Rot. Bonds8

About N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide

N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide (PubChem CID 59458129) has the molecular formula C24H32Cl2N6O3S and a molecular weight of 555.53 g/mol. Its IUPAC name is N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide
PubChem CID59458129
Molecular FormulaC24H32Cl2N6O3S
Molecular Weight555.53 g/mol
Exact Mass554.16
IUPAC NameN-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide
SMILESCC(=O)NNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1
InChIInChI=1S/C24H32Cl2N6O3S/c1-15-12-20(25)28-22(26)21(15)23(34)27-8-4-16(2)31-9-5-19(6-10-31)32(13-18-7-11-36-14-18)24(35)30-29-17(3)33/h7,11-12,14,16,19H,4-6,8-10,13H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)/t16-/m1/s1
InChIKeyOOKKJDIRMHYVLR-MRXNPFEDSA-N
XLogP3.99
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide (CID 59458129) is N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide is CC(=O)NNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.
What is the InChIKey of N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide?
The InChIKey is OOKKJDIRMHYVLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32Cl2N6O3S/c1-15-12-20(25)28-22(26)21(15)23(34)27-8-4-16(2)31-9-5-19(6-10-31)32(13-18-7-11-36-14-18)24(35)30-29-17(3)33/h7,11-12,14,16,19H,4-6,8-10,13H2,1-3H3,(H,27,34)(H,29,33)(H,30,35)/t16-/m1/s1.
What are the key properties of N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide?
N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide has a molecular weight of 555.53 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-[acetamidocarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,6-dichloro-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 59458129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).