6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

C23H32ClN5O3S — CID 15940799

IUPAC6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1
InChIInChI=1S/C23H32ClN5O3S/c1-15-12-20(24)26-17(3)21(15)22(30)25-8-4-16(2)28-9-5-19(6-10-28)29(23(31)27-32)13-18-7-11-33-14-18/h7,11-12,14,16,19,32H,4-6,8-10,13H2,1-3H3,(H,25,30)(H,27,31)/t16-/m1/s1
InChIKeyYKXXIIVYICOTPX-MRXNPFEDSA-N
MW494.06 g/mol
LogP3.99
Rot. Bonds8

About 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (PubChem CID 15940799) has the molecular formula C23H32ClN5O3S and a molecular weight of 494.06 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
PubChem CID15940799
Molecular FormulaC23H32ClN5O3S
Molecular Weight494.06 g/mol
Exact Mass493.19
IUPAC Name6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1
InChIInChI=1S/C23H32ClN5O3S/c1-15-12-20(24)26-17(3)21(15)22(30)25-8-4-16(2)28-9-5-19(6-10-28)29(23(31)27-32)13-18-7-11-33-14-18/h7,11-12,14,16,19,32H,4-6,8-10,13H2,1-3H3,(H,25,30)(H,27,31)/t16-/m1/s1
InChIKeyYKXXIIVYICOTPX-MRXNPFEDSA-N
XLogP3.99
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
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': 'hydroxamic_acid', '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 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide (CID 15940799) is 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
The InChIKey is YKXXIIVYICOTPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32ClN5O3S/c1-15-12-20(24)26-17(3)21(15)22(30)25-8-4-16(2)28-9-5-19(6-10-28)29(23(31)27-32)13-18-7-11-33-14-18/h7,11-12,14,16,19,32H,4-6,8-10,13H2,1-3H3,(H,25,30)(H,27,31)/t16-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide has a molecular weight of 494.06 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 6-chloro-N-[(3R)-3-[4-[hydroxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 15940799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).