N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride

C21H30ClN3OS — CID 171707924

IUPACN-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
SMILESCC(C)c1nc(CN(C)C(=O)Cc2ccc(CC3CCNC3)cc2)cs1.Cl
InChIInChI=1S/C21H29N3OS.ClH/c1-15(2)21-23-19(14-26-21)13-24(3)20(25)11-17-6-4-16(5-7-17)10-18-8-9-22-12-18;/h4-7,14-15,18,22H,8-13H2,1-3H3;1H
InChIKeyADCRRTYNRHFUFQ-UHFFFAOYSA-N
MW408.01 g/mol
LogP4.04
Rot. Bonds7

About N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride

N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride (PubChem CID 171707924) has the molecular formula C21H30ClN3OS and a molecular weight of 408.01 g/mol. Its IUPAC name is N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
PubChem CID171707924
Molecular FormulaC21H30ClN3OS
Molecular Weight408.01 g/mol
Exact Mass407.18
IUPAC NameN-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
SMILESCC(C)c1nc(CN(C)C(=O)Cc2ccc(CC3CCNC3)cc2)cs1.Cl
InChIInChI=1S/C21H29N3OS.ClH/c1-15(2)21-23-19(14-26-21)13-24(3)20(25)11-17-6-4-16(5-7-17)10-18-8-9-22-12-18;/h4-7,14-15,18,22H,8-13H2,1-3H3;1H
InChIKeyADCRRTYNRHFUFQ-UHFFFAOYSA-N
XLogP4.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.01
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-4-(pyrrolidin-3-ylmethoxymethyl)-1,3-thiazole
CID 62372289
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N-methyl-1-[[(3R)-piperidin-3-yl]methyl]-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]triazole-4-carboxamide
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N-(piperidin-3-ylmethyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propan-2-amine
CID 106637462
N-methyl-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 137025319
N-[2-(benzimidazol-1-yl)ethyl]-N-methyl-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;dihydrochloride
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2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443
N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]cyclopropanamine
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N-[3-(2-chlorophenoxy)propyl]-N-methyl-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride
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N-methyl-2-propan-2-yl-N-pyrrolidin-3-yl-1,3-thiazole-4-carboxamide
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N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(2-propan-2-yl-1,3-thiazol-4-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride?
The IUPAC name of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride (CID 171707924) is N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride?
The canonical SMILES for N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride is CC(C)c1nc(CN(C)C(=O)Cc2ccc(CC3CCNC3)cc2)cs1.Cl.
What is the InChIKey of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride?
The InChIKey is ADCRRTYNRHFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.ClH/c1-15(2)21-23-19(14-26-21)13-24(3)20(25)11-17-6-4-16(5-7-17)10-18-8-9-22-12-18;/h4-7,14-15,18,22H,8-13H2,1-3H3;1H.
What are the key properties of N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride?
N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride has a molecular weight of 408.01 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetamide;hydrochloride is sourced from PubChem (CID 171707924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).