5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

C21H27ClN4O3S — CID 70983646

IUPAC5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCC1)C(=O)NCCO)c1ccc(CNc2cc(Cl)ccn2)s1
InChIInChI=1S/C21H27ClN4O3S/c22-15-7-8-23-19(12-15)25-13-16-5-6-18(30-16)21(29)26-17(20(28)24-9-10-27)11-14-3-1-2-4-14/h5-8,12,14,17,27H,1-4,9-11,13H2,(H,23,25)(H,24,28)(H,26,29)/t17-/m0/s1
InChIKeyDJZAUSATCBCION-KRWDZBQOSA-N
MW450.99 g/mol
LogP3.20
Rot. Bonds10

About 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide

5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 70983646) has the molecular formula C21H27ClN4O3S and a molecular weight of 450.99 g/mol. Its IUPAC name is 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID70983646
Molecular FormulaC21H27ClN4O3S
Molecular Weight450.99 g/mol
Exact Mass450.15
IUPAC Name5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](CC1CCCC1)C(=O)NCCO)c1ccc(CNc2cc(Cl)ccn2)s1
InChIInChI=1S/C21H27ClN4O3S/c22-15-7-8-23-19(12-15)25-13-16-5-6-18(30-16)21(29)26-17(20(28)24-9-10-27)11-14-3-1-2-4-14/h5-8,12,14,17,27H,1-4,9-11,13H2,(H,23,25)(H,24,28)(H,26,29)/t17-/m0/s1
InChIKeyDJZAUSATCBCION-KRWDZBQOSA-N
XLogP3.20
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-chloro-2-methyl-3-pyridinyl)oxymethyl]-N-[(2S)-3-cyclohexyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 71465023
5-[(3-chloroanilino)methyl]-N-[3-cyclohexyl-1-(2-methoxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70982224
5-[[(5-chloro-3-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043318
5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043331
5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[1-(cyclopropylamino)-3-(3,3-difluorocyclobutyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043276
5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(3-fluorocyclopentyl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043236
5-[[(5-chloro-2-methyl-3-pyridinyl)amino]methyl]-N-[(2S)-1-(cyclopropylamino)-3-(oxan-2-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 177043327
5-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110600
methyl 2-[[2-[[5-[1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophene-2-carbonyl]amino]-3-cyclopentylpropanoyl]amino]acetate
CID 174229053
5-[(1R)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(cyclopropylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 171424418
5-[(6-chloropyrazolo[4,5-b]pyridin-1-yl)methyl]-N-[(2S)-3-cyclopentyl-1-oxo-1-(pyrimidin-5-ylamino)propan-2-yl]thiophene-2-carboxamide
CID 178158163
5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]-N-[(2S)-3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 171424566

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 70983646) is 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](CC1CCCC1)C(=O)NCCO)c1ccc(CNc2cc(Cl)ccn2)s1.
What is the InChIKey of 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
The InChIKey is DJZAUSATCBCION-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27ClN4O3S/c22-15-7-8-23-19(12-15)25-13-16-5-6-18(30-16)21(29)26-17(20(28)24-9-10-27)11-14-3-1-2-4-14/h5-8,12,14,17,27H,1-4,9-11,13H2,(H,23,25)(H,24,28)(H,26,29)/t17-/m0/s1.
What are the key properties of 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide?
5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 450.99 g/mol, XLogP of 3.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-chloro-2-pyridinyl)amino]methyl]-N-[(2S)-3-cyclopentyl-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 70983646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).