(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine

C19H24N6S — CID 129336846

IUPAC(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H24N6S/c1-24(13-18-21-10-8-17(20)23-18)14-5-4-11-25(12-9-14)19-22-15-6-2-3-7-16(15)26-19/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyKWCXKYCEHUKEHL-AWEZNQCLSA-N
MW368.51 g/mol
LogP3.16
Rot. Bonds4

About (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine (PubChem CID 129336846) has the molecular formula C19H24N6S and a molecular weight of 368.51 g/mol. Its IUPAC name is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine
PubChem CID129336846
Molecular FormulaC19H24N6S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H24N6S/c1-24(13-18-21-10-8-17(20)23-18)14-5-4-11-25(12-9-14)19-22-15-6-2-3-7-16(15)26-19/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyKWCXKYCEHUKEHL-AWEZNQCLSA-N
XLogP3.16
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
CID 128993373
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine
CID 129339400
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
4-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 155976467
N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine
CID 167969747
(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
CID 129343516
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
CID 129338472
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
CID 128972759
(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-(6-methyl-3-pyridinyl)azepane-1-carboxamide
CID 129334897
1-(1,3-benzothiazol-2-yl)pyrrolidin-3-amine
CID 62068037

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine?
The IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine (CID 129336846) is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine.
What is the SMILES notation for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine?
The canonical SMILES for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine is CN(Cc1nccc(N)n1)[C@H]1CCCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine?
The InChIKey is KWCXKYCEHUKEHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N6S/c1-24(13-18-21-10-8-17(20)23-18)14-5-4-11-25(12-9-14)19-22-15-6-2-3-7-16(15)26-19/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine?
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine has a molecular weight of 368.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine is sourced from PubChem (CID 129336846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).