N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine

C18H26N4S — CID 97322099

IUPACN-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCc1ncc([C@H](C)NCCCc2nc3c(s2)CCCC3)c(C)n1
InChIInChI=1S/C18H26N4S/c1-12(15-11-20-14(3)21-13(15)2)19-10-6-9-18-22-16-7-4-5-8-17(16)23-18/h11-12,19H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyYUOUVJIHJPZAKS-LBPRGKRZSA-N
MW330.50 g/mol
LogP3.71
Rot. Bonds6

About N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine

N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (PubChem CID 97322099) has the molecular formula C18H26N4S and a molecular weight of 330.50 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
PubChem CID97322099
Molecular FormulaC18H26N4S
Molecular Weight330.50 g/mol
Exact Mass330.19
IUPAC NameN-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
SMILESCc1ncc([C@H](C)NCCCc2nc3c(s2)CCCC3)c(C)n1
InChIInChI=1S/C18H26N4S/c1-12(15-11-20-14(3)21-13(15)2)19-10-6-9-18-22-16-7-4-5-8-17(16)23-18/h11-12,19H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyYUOUVJIHJPZAKS-LBPRGKRZSA-N
XLogP3.71
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The IUPAC name of N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine (CID 97322099) is N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is Cc1ncc([C@H](C)NCCCc2nc3c(s2)CCCC3)c(C)n1.
What is the InChIKey of N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
The InChIKey is YUOUVJIHJPZAKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4S/c1-12(15-11-20-14(3)21-13(15)2)19-10-6-9-18-22-16-7-4-5-8-17(16)23-18/h11-12,19H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine?
N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine has a molecular weight of 330.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dimethylpyrimidin-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine is sourced from PubChem (CID 97322099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).